Clean code ReMRChem for calculations, used for comparing with GRASP#1
Open
QuantumJacopo137 wants to merge 7 commits into
Open
Clean code ReMRChem for calculations, used for comparing with GRASP#1QuantumJacopo137 wants to merge 7 commits into
QuantumJacopo137 wants to merge 7 commits into
Conversation
…. Cleaned test.py of a few comment typos
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
A cleaner and documented version of the code, in order to perform the calculations in a simpler way. Dirac and D2 algorithm fully functioning for 1 and 2 electron system, with 2 electron system exploiting Kramer's time reversal symmetry.
There is a lot of "prepared" extra stuff and algorithms for both 1 and 2 electrons, like the generalized n-electron code, but it was not tested, thus the code in these subroutines still contains some comments and debug. I kept it as it might be eventually used for some good tests and serve as a development base, that said the rest has been cleaned for the use.
This version contains a README text that explains the scope as well as how to perform calculations, using a precomputed example for input and output.